4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-(1,3-thiazole-4-carbonyl)piperidine

• ChemBase编号: 533007
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: n1nc(cn1CC1CCN(C(=O)c2ncsc2)CC1)C1CCCC1
• Canonical SMILES: O=C(c1ncsc1)N1CCC(CC1)Cn1nnc(c1)C1CCCC1
• InChI: InChI=1S/C17H23N5OS/c23-17(16-11-24-12-18-16)21-7-5-13(6-8-21)9-22-10-15(19-20-22)14-3-1-2-4-14/h10-14H,1-9H2
• InChIKey: VHGOGBCETUXBMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-(1,3-thiazole-4-carbonyl)piperidine
• IUPAC传统名: 4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]-1-(1,3-thiazole-4-carbonyl)piperidine
• 别名: 4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-(1,3-thiazol-4-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.433648
• LogD (pH = 7.4): 2.4336524
• Log P: 2.4336524
• 摩尔折射率: 104.5583 cm^3
• 极化性: 35.17016 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.88
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4